HyDRA molecules
Below are the selected systems featured in the HyDRA challenge. For comparison, free water has its symmetric stretching fundamental at 3657 cm-1, from where any hydrogen bond induced downshift by the organic molecule should be calculated.
Training set
The first set was generated from spectroscopists' suggestions (Phase I). The set could be used by theory groups to evaluate beforehand the accuracy of their procedures and potentially derive uncertainty estimates.
| Molecule | DOI | CAS-number | OHb wavenumber | OHb shift |
|---|---|---|---|---|
Acetone |
10.1021/acs.jpclett.0c03197 | 67-64-1 | 3538 | 119 |
Acetophenone |
10.1021/acs.jpclett.0c03197 | 98-86-2 | 3536 | 121 |
1,2,4,5-Tetrafluorobenzene |
10.1016/j.cplett.2004.06.101 | 327-54-8 | 3647 | 10 |
1-Phenylethanol |
10.1039/b105036m | 98-85-1 | 3620 | 37 |
Imidazole |
10.1063/1.3624841 | 288-32-4 | 3458 | 199 |
Aniline |
10.1039/c6cp04373a | 62-53-3 | 3524 | 133 |
Dibenzofuran |
10.1039/c9cp02635e | 132-64-9 | 3623 | 34 |
Di-tert-butyl nitroxide |
10.1002/anie.202104496 | 2406-25-9 | 3484 | 173 |
o-Cyanophenol |
10.1021/jp010218n | 611-20-1 | 3595 | 62 |
Cyclobutanone |
10.1021/acs.jpclett.0c03197 | 1191-95-3 | 3548 | 109 |
Challenge (test) set
The results for the test systems have been published in an open repository. You can find below a summary of the results:
| Molecule | Related works | abbreviation | CAS-number | OHb shift |
|---|---|---|---|---|
Cyclooctanone
|
[8],[9] | CON | 502-49-8 | 154±1 |
1,3-Dimethyl-2-imidazolidinone |
[10],[11] | DMI | 80-73-9 | 165±2 |
Formaldehyde |
[1],[2] | FAH | 50-00-0 | 66±2 |
Methyl lactate |
[15],[16] | MLA | 547-64-8 | 133±2 |
1-Phenylcyclohexane-cis-1,2-diol |
[17] | PCD | 125132-75-4 | 60(+4,-2) |
Pyridine |
[6],[7] | PYR | 110-86-1 | 203±1 |
Tetrahydrofuran |
[3],[4] | THF | 109-99-9 | 166±1 |
Tetrahydrothiophene |
[5] | THT | 110-01-0 | 150±1 |
2,2,2-Trifluoroacetophenone |
[12] | TPH | 434-45-7 | 46±1 |
2,2,2-Trifluoroethan-1-ol |
[13],[14] | TFE | 75-89-8 | 8±1 |